| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5267137
Max Phase: Preclinical
Molecular Formula: C13H9Cl2N3O4
Molecular Weight: 342.14
Associated Items:
Representations
Canonical SMILES: Cc1cc(C(=O)/C(=N/Nc2ccc(Cl)c(Cl)c2)C(=O)O)no1
Standard InChI: InChI=1S/C13H9Cl2N3O4/c1-6-4-10(18-22-6)12(19)11(13(20)21)17-16-7-2-3-8(14)9(15)5-7/h2-5,16H,1H3,(H,20,21)/b17-11-
Standard InChI Key: TUSGEXWDTIBSLG-BOPFTXTBSA-N
Associated Targets(non-human)
Sortase A 641 Activities
Staphylococcus aureus 210822 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 342.14 | Molecular Weight (Monoisotopic): 340.9970 | AlogP: 3.03 | #Rotatable Bonds: 5 |
| Polar Surface Area: 104.79 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.07 | CX Basic pKa: | CX LogP: 4.05 | CX LogD: 2.17 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.37 | Np Likeness Score: -1.69 |
References
| 1. Sapra R, Rajora AK, Kumar P, Maurya GP, Pant N, Haridas V.. (2021) Chemical Biology of Sortase A Inhibition: A Gateway to Anti-infective Therapeutic Agents., 64 (18.0): [PMID:34516107] [10.1021/acs.jmedchem.1c00386] |
Source
Source(1):